[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

C24H27N3O3 — CID 8959227

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H27N3O3/c1-16-10-12-20(13-11-16)15-25-24(29)19(4)30-23(28)14-22-17(2)26-27(18(22)3)21-8-6-5-7-9-21/h5-13,19H,14-15H2,1-4H3,(H,25,29)/t19-/m0/s1
InChIKeyMQIGQORSFWOLEL-IBGZPJMESA-N
MW405.50 g/mol
LogP3.59
Rot. Bonds7

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (PubChem CID 8959227) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
PubChem CID8959227
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C24H27N3O3/c1-16-10-12-20(13-11-16)15-25-24(29)19(4)30-23(28)14-22-17(2)26-27(18(22)3)21-8-6-5-7-9-21/h5-13,19H,14-15H2,1-4H3,(H,25,29)/t19-/m0/s1
InChIKeyMQIGQORSFWOLEL-IBGZPJMESA-N
XLogP3.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959211
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629706
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959208
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629768
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959209
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629868
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913551
[(1R)-1-cyanoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629754
N-[(4-bromophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106227
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8958934
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959192
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate (CID 8959227) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is Cc1ccc(CNC(=O)[C@H](C)OC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
The InChIKey is MQIGQORSFWOLEL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-10-12-20(13-11-16)15-25-24(29)19(4)30-23(28)14-22-17(2)26-27(18(22)3)21-8-6-5-7-9-21/h5-13,19H,14-15H2,1-4H3,(H,25,29)/t19-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate has a molecular weight of 405.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 8959227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).